USER MOD reduce.3.24.130724 H: found=0, std=0, add=49, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 50 hydrogens (18 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLN H1 : A 1 GLN N : A 7 DAS C :(NH2R) USER MOD NoAdj-H: A 1 GLN H2 : A 1 GLN N : A 7 DAS C :(NH2R) USER MOD NoAdj-H: A 4 DPR H : A 4 DPR N : A 3 PRO C :(H bumps) USER MOD NoAdj-H: A 6 DTH HN2 : A 6 DTH N : A 5 LYS C :(H bumps) USER MOD NoAdj-H: A 6 DTH H : A 6 DTH N : A 5 LYS C :(H bumps) USER MOD NoAdj-H: A 7 DAS H2 : A 7 DAS N : A 6 DTH C :(H bumps) USER MOD NoAdj-H: A 7 DAS H : A 7 DAS N : A 6 DTH C :(H bumps) USER MOD Set 1.1: A 1 GLN N :NH3+ -163:sc= 0 (180deg=-0.349) USER MOD Set 1.2: A 7 DAS OD2 : rot 173:sc= -0.207 USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 41.730 21.177 22.218 1.00 0.00 N ATOM 2 CA GLN A 1 42.112 19.988 21.476 1.00 0.00 C ATOM 3 C GLN A 1 41.271 18.759 21.821 1.00 0.00 C ATOM 4 O GLN A 1 41.343 17.792 21.067 1.00 0.00 O ATOM 5 CB GLN A 1 43.604 19.819 21.698 1.00 0.00 C ATOM 6 CG GLN A 1 44.560 20.878 21.160 1.00 0.00 C ATOM 7 CD GLN A 1 45.941 20.528 21.684 1.00 0.00 C ATOM 8 OE1 GLN A 1 46.837 20.029 21.008 1.00 0.00 O ATOM 9 NE2 GLN A 1 46.243 20.916 22.930 1.00 0.00 N ATOM 0 H3 GLN A 1 42.122 22.019 21.750 1.00 0.00 H new ATOM 0 HA GLN A 1 41.907 20.105 20.412 1.00 0.00 H new ATOM 0 HB2 GLN A 1 43.769 19.743 22.773 1.00 0.00 H new ATOM 0 HB3 GLN A 1 43.894 18.863 21.262 1.00 0.00 H new ATOM 0 HG2 GLN A 1 44.551 20.889 20.070 1.00 0.00 H new ATOM 0 HG3 GLN A 1 44.261 21.873 21.491 1.00 0.00 H new ATOM 0 HE21 GLN A 1 45.525 21.335 23.522 1.00 0.00 H new ATOM 0 HE22 GLN A 1 47.191 20.793 23.287 1.00 0.00 H new ATOM 18 N ASP A 2 40.539 18.654 22.936 1.00 0.00 N ATOM 19 CA ASP A 2 40.255 17.415 23.636 1.00 0.00 C ATOM 20 C ASP A 2 38.754 17.184 23.518 1.00 0.00 C ATOM 21 O ASP A 2 37.926 18.095 23.521 1.00 0.00 O ATOM 22 CB ASP A 2 40.684 17.386 25.089 1.00 0.00 C ATOM 23 CG ASP A 2 42.112 17.842 25.348 1.00 0.00 C ATOM 24 OD1 ASP A 2 43.136 17.275 24.901 1.00 0.00 O ATOM 25 OD2 ASP A 2 42.384 18.838 26.059 1.00 0.00 O1- ATOM 0 H ASP A 2 40.116 19.466 23.385 1.00 0.00 H new ATOM 0 HA ASP A 2 40.843 16.622 23.173 1.00 0.00 H new ATOM 0 HB2 ASP A 2 40.007 18.017 25.665 1.00 0.00 H new ATOM 0 HB3 ASP A 2 40.569 16.370 25.466 1.00 0.00 H new ATOM 30 N PRO A 3 38.395 15.905 23.370 1.00 0.00 N ATOM 31 CA PRO A 3 37.005 15.500 23.303 1.00 0.00 C ATOM 32 C PRO A 3 36.174 15.892 24.514 1.00 0.00 C ATOM 33 O PRO A 3 36.707 15.863 25.623 1.00 0.00 O ATOM 34 CB PRO A 3 36.912 13.996 23.016 1.00 0.00 C ATOM 35 CG PRO A 3 38.200 13.526 23.681 1.00 0.00 C ATOM 36 CD PRO A 3 39.161 14.673 23.366 1.00 0.00 C ATOM 0 HA PRO A 3 36.562 16.058 22.478 1.00 0.00 H new ATOM 0 HB2 PRO A 3 36.025 13.541 23.456 1.00 0.00 H new ATOM 0 HB3 PRO A 3 36.888 13.775 21.949 1.00 0.00 H new ATOM 0 HG2 PRO A 3 38.075 13.382 24.754 1.00 0.00 H new ATOM 0 HG3 PRO A 3 38.548 12.578 23.270 1.00 0.00 H new ATOM 0 HD2 PRO A 3 39.960 14.717 24.107 1.00 0.00 H new ATOM 0 HD3 PRO A 3 39.634 14.520 22.396 1.00 0.00 H new HETATM 44 N DPR A 4 34.868 16.097 24.334 1.00 0.00 N HETATM 45 CA DPR A 4 33.946 16.502 25.374 1.00 0.00 C HETATM 46 CB DPR A 4 32.575 16.650 24.717 1.00 0.00 C HETATM 47 CG DPR A 4 32.708 15.735 23.501 1.00 0.00 C HETATM 48 CD DPR A 4 34.168 15.902 23.082 1.00 0.00 C HETATM 49 C DPR A 4 34.253 17.773 26.151 1.00 0.00 C HETATM 50 O DPR A 4 33.734 17.982 27.244 1.00 0.00 O HETATM 0 HG3 DPR A 4 32.479 14.699 23.752 1.00 0.00 H new HETATM 0 HG2 DPR A 4 32.026 16.028 22.703 1.00 0.00 H new HETATM 0 HD3 DPR A 4 34.297 16.754 22.415 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.535 15.023 22.552 1.00 0.00 H new HETATM 0 HB3 DPR A 4 31.769 16.335 25.379 1.00 0.00 H new HETATM 0 HB2 DPR A 4 32.368 17.681 24.431 1.00 0.00 H new HETATM 0 HA DPR A 4 34.016 15.724 26.134 1.00 0.00 H new ATOM 58 N LYS A 5 35.029 18.681 25.555 1.00 0.00 N ATOM 59 CA LYS A 5 35.325 19.962 26.168 1.00 0.00 C ATOM 60 C LYS A 5 35.688 20.976 25.099 1.00 0.00 C ATOM 61 O LYS A 5 35.074 22.038 24.999 1.00 0.00 O ATOM 62 CB LYS A 5 36.454 19.866 27.183 1.00 0.00 C ATOM 63 CG LYS A 5 36.859 21.135 27.928 1.00 0.00 C ATOM 64 CD LYS A 5 38.199 20.949 28.646 1.00 0.00 C ATOM 65 CE LYS A 5 38.471 22.179 29.509 1.00 0.00 C ATOM 66 NZ LYS A 5 39.851 22.217 30.017 1.00 0.00 N1+ ATOM 0 H LYS A 5 35.463 18.544 24.642 1.00 0.00 H new ATOM 0 HA LYS A 5 34.428 20.283 26.698 1.00 0.00 H new ATOM 0 HB2 LYS A 5 36.173 19.119 27.925 1.00 0.00 H new ATOM 0 HB3 LYS A 5 37.336 19.486 26.667 1.00 0.00 H new ATOM 0 HG2 LYS A 5 36.931 21.965 27.226 1.00 0.00 H new ATOM 0 HG3 LYS A 5 36.088 21.397 28.653 1.00 0.00 H new ATOM 0 HD2 LYS A 5 38.174 20.052 29.265 1.00 0.00 H new ATOM 0 HD3 LYS A 5 39.000 20.813 27.920 1.00 0.00 H new ATOM 0 HE2 LYS A 5 38.277 23.079 28.925 1.00 0.00 H new ATOM 0 HE3 LYS A 5 37.777 22.190 30.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 39.984 23.070 30.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 40.031 21.373 30.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 40.515 22.235 29.217 1.00 0.00 H new HETATM 80 N DTH A 6 36.695 20.685 24.270 1.00 0.00 N HETATM 81 CA DTH A 6 37.149 21.642 23.282 1.00 0.00 C HETATM 82 CB DTH A 6 36.670 21.274 21.880 1.00 0.00 C HETATM 83 CG2 DTH A 6 35.150 21.226 21.767 1.00 0.00 C HETATM 84 OG1 DTH A 6 37.178 22.123 20.864 1.00 0.00 O HETATM 85 C DTH A 6 38.644 21.890 23.446 1.00 0.00 C HETATM 86 O DTH A 6 39.376 21.130 24.085 1.00 0.00 O HETATM 0 HG23 DTH A 6 34.757 20.481 22.459 1.00 0.00 H new HETATM 0 HG22 DTH A 6 34.736 22.204 22.014 1.00 0.00 H new HETATM 0 HG21 DTH A 6 34.869 20.959 20.748 1.00 0.00 H new HETATM 0 HG1 DTH A 6 36.835 21.832 19.993 1.00 0.00 H new HETATM 0 HB DTH A 6 37.072 20.273 21.722 1.00 0.00 H new HETATM 0 HA DTH A 6 36.684 22.613 23.451 1.00 0.00 H new HETATM 94 N DAS A 7 39.093 23.035 22.916 1.00 0.00 N HETATM 95 CA DAS A 7 40.508 23.241 22.710 1.00 0.00 C HETATM 96 C DAS A 7 41.119 22.253 21.732 1.00 0.00 C HETATM 97 O DAS A 7 40.824 22.360 20.541 1.00 0.00 O HETATM 98 CB DAS A 7 40.857 24.683 22.324 1.00 0.00 C HETATM 99 CG DAS A 7 42.344 24.848 22.027 1.00 0.00 C HETATM 100 OD1 DAS A 7 42.761 25.823 21.359 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 43.163 24.087 22.581 1.00 0.00 O HETATM 0 HD2 DAS A 7 44.056 24.239 22.207 1.00 0.00 H new HETATM 0 HB3 DAS A 7 40.277 24.975 21.448 1.00 0.00 H new HETATM 0 HB2 DAS A 7 40.572 25.355 23.134 1.00 0.00 H new HETATM 0 HA DAS A 7 40.960 23.050 23.684 1.00 0.00 H new TER 106 DAS A 7